2-(2-fluoro-6-nitrophenyl)propane-1,3-diol

C9H10FNO4 — CID 46941305

IUPAC2-(2-fluoro-6-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cccc(F)c1C(CO)CO
InChIInChI=1S/C9H10FNO4/c10-7-2-1-3-8(11(14)15)9(7)6(4-12)5-13/h1-3,6,12-13H,4-5H2
InChIKeyCAMRYBIYYCRTJR-UHFFFAOYSA-N
MW215.18 g/mol
LogP0.80
Rot. Bonds4

About 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol

2-(2-fluoro-6-nitrophenyl)propane-1,3-diol (PubChem CID 46941305) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-fluoro-6-nitrophenyl)propane-1,3-diol
PubChem CID46941305
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Name2-(2-fluoro-6-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1cccc(F)c1C(CO)CO
InChIInChI=1S/C9H10FNO4/c10-7-2-1-3-8(11(14)15)9(7)6(4-12)5-13/h1-3,6,12-13H,4-5H2
InChIKeyCAMRYBIYYCRTJR-UHFFFAOYSA-N
XLogP0.80
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol (CID 46941305) is 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1cccc(F)c1C(CO)CO.
What is the InChIKey of 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol?
The InChIKey is CAMRYBIYYCRTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO4/c10-7-2-1-3-8(11(14)15)9(7)6(4-12)5-13/h1-3,6,12-13H,4-5H2.
What are the key properties of 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol?
2-(2-fluoro-6-nitrophenyl)propane-1,3-diol has a molecular weight of 215.18 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-6-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 46941305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).